Ab-initio molecular dynamics: selected applications to liquids

Abstract

The approach to the study of electronic and thermodynamical properties of condensed matter systems proposed some years ago by Car and Parrinello has made it possible to perform molecular dynamics simulations with parameter-free potentials: interatomic forces due to the quantun electronic system are derived from flrst-principles, within the framework of density functional theory. A description of the Car-Parrinello method is given and selected applications to liquids are briefly outlined, in particular the investigation of diamond melting and the properties of liquid carbon (I-C), as well as the study of molten potassium silicides.